6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C27H28FN5O2 — CID 77487593

IUPAC6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(Nc1c(C(N)=O)cnn2cc(-c3cccc(CNC(=O)c4ccccc4)c3)cc12)C(C)(C)F
InChIInChI=1S/C27H28FN5O2/c1-17(27(2,3)28)32-24-22(25(29)34)15-31-33-16-21(13-23(24)33)20-11-7-8-18(12-20)14-30-26(35)19-9-5-4-6-10-19/h4-13,15-17,32H,14H2,1-3H3,(H2,29,34)(H,30,35)
InChIKeyZBQCHDCHHJVFJR-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.58
Rot. Bonds8

About 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 77487593) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID77487593
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(Nc1c(C(N)=O)cnn2cc(-c3cccc(CNC(=O)c4ccccc4)c3)cc12)C(C)(C)F
InChIInChI=1S/C27H28FN5O2/c1-17(27(2,3)28)32-24-22(25(29)34)15-31-33-16-21(13-23(24)33)20-11-7-8-18(12-20)14-30-26(35)19-9-5-4-6-10-19/h4-13,15-17,32H,14H2,1-3H3,(H2,29,34)(H,30,35)
InChIKeyZBQCHDCHHJVFJR-UHFFFAOYSA-N
XLogP4.58
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487477
4-(1-cyclopropylethylamino)-6-[3-[(pyrrolidine-1-carbonylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487511
[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate
CID 77487448
4-[[(2R)-3-fluoro-3-methylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 88948224
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
3-(aminomethyl)-6-[3-(benzamidomethyl)phenyl]pyrazine-2-carboxamide
CID 91597918
6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 159344129
3-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68651367
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251

Frequently Asked Questions

What is the IUPAC name of 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 77487593) is 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC(Nc1c(C(N)=O)cnn2cc(-c3cccc(CNC(=O)c4ccccc4)c3)cc12)C(C)(C)F.
What is the InChIKey of 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ZBQCHDCHHJVFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17(27(2,3)28)32-24-22(25(29)34)15-31-33-16-21(13-23(24)33)20-11-7-8-18(12-20)14-30-26(35)19-9-5-4-6-10-19/h4-13,15-17,32H,14H2,1-3H3,(H2,29,34)(H,30,35).
What are the key properties of 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(benzamidomethyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 77487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).